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ENAMINE-ZINC00373761

 MMsINC code: MMs01229205
Type: Neutral
Formula: C14H11BrO3
SMILES:   Brc1ccc(OCc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C14H11BrO3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.143 g/mol  logS: -4.26295  SlogP: 3.9927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673059  Sterimol/B1: 2.51015  Sterimol/B2: 2.53915  Sterimol/B3: 4.58117
  Sterimol/B4: 4.6485  Sterimol/L: 17.4763 
 
 Surface and Volume Properties
  Accessible surface: 492.739  Positive charged surface: 221.517  Negative charged surface: 271.222  Volume: 248
  Hydrophobic surface: 390.024  Hydrophilic surface: 102.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01229206
ENAMINE-ZINC00373761